6-[3-benzoyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid

• ChemBase编号: 190462
• 分子式: C24H25NO7
• 平均质量: 439.4578
• 单一同位素质量: 439.16310215
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCCCC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)C1N(CCCCCC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C24H25NO7/c1-32-18-14-16(11-12-17(18)26)21-20(22(29)15-8-4-2-5-9-15)23(30)24(31)25(21)13-7-3-6-10-19(27)28/h2,4-5,8-9,11-12,14,21,26,30H,3,6-7,10,13H2,1H3,(H,27,28)
• InChIKey: SOWQHDVKFULVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-benzoyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid
• IUPAC传统名: 6-[3-benzoyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid

登记号

• PubChem SID: 164246372
• PubChem CID: 5764073

理论计算性质

• Acid pKa: 4.046702
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1998346
• LogD (pH = 7.4): -1.1305975
• Log P: 2.684231
• 摩尔折射率: 117.3455 cm^3
• 极化性: 44.771465 Å^3
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds